Crystallography Open Database

Information card for entry 7061114

Preview

Coordinates	7061114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Cl Cs N2 O5
Calculated formula	C13 H10 Cl Cs N2 O5
Title of publication	Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment: intramolecular vs. intermolecular zwitterionic structures
Authors of publication	Todorova, Stanislava E.; Rusew, Rusi I.; Petkova, Zhanina S.; Shivachev, Boris L.; Nikolova, Rositsa P.; Kurteva, Vanya B.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	3
Pages of publication	1080 - 1086
a	48.4669 ± 0.001 Å
b	32.265 ± 0.0005 Å
c	4.4093 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	6895.2 ± 0.2 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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